dft_inputs
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dft_inputs [2016/12/08 08:45] krejcio |
dft_inputs [2017/01/26 14:58] |
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| - | Hartree potential that may serve as an input for the PPM can be produced by various DFT codes. Here we show examples, for couple of them: | ||
| - | == Fireball == | ||
| - | |||
| - | A fireball.in for creation of an fftpot.xsf file with Hartree potential with using a McWEDA functional should look like: | ||
| - | |||
| - | &MESH | ||
| - | ifixg0 = 1 ! | ||
| - | g0 = 0.0,0.0,0.0 ! do not shift the position of atoms in fftpot.xsf with respect to the answer.bas | ||
| - | Ecut = 300.0d0 ! not really necessary, but gives grid sampling approximately 100 pm. | ||
| - | &END | ||
dft_inputs.txt ยท Last modified: 2017/01/26 14:58 (external edit)
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